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IBS-ZINC04089711

 MMsINC code: MMs01880162
Type: Ionized
Formula: C15H19O4-
SMILES:   O1c2cc(ccc2OC1)C(CCC(C)C)CC(=O)[O-]
InChI:   InChI=1/C15H20O4/c1-10(2)3-4-12(8-15(16)17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,16,17)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.313 g/mol  logS: -4.08932  SlogP: 2.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122556  Sterimol/B1: 2.23466  Sterimol/B2: 2.95855  Sterimol/B3: 4.57235
  Sterimol/B4: 7.06443  Sterimol/L: 15.0096 
 
 Surface and Volume Properties
  Accessible surface: 509.508  Positive charged surface: 328.737  Negative charged surface: 180.771  Volume: 259.875
  Hydrophobic surface: 331.386  Hydrophilic surface: 178.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01880161
IBS-ZINC04089711